 | | 6RI | | Name: | N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide | | Formula: | C23 H18 F4 N2 O3 | | SMILES: | O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1cnc(cc1CO)C(F)(F)F | | InChi: | InChI=1S/C23H18F4N2O3/c24-17-5-7-18(8-6-17)29-21(31)22(12-32-13-22)16-3-1-14(2-4-16)19-10-28-20(23(25,26)27)9-15(19)11-30/h1-10,30H,11-13H2,(H,29,31) | | Definition date: | 2021-08-10 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N-(4-fluorophenyl)-3-{4-[4-(hydroxymethyl)-6-(trifluoromethyl)pyridin-3-yl]phenyl}oxetane-3-carboxamide |
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 | | I7K | | Name: | 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid | | Formula: | C20 H17 N O8 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCC(CC1)C(=O)O | | InChi: | InChI=1S/C20H17NO8S/c22-16-11-3-1-2-4-12(11)17(23)15-13(16)9-14(18(24)19(15)25)30(28,29)21-7-5-10(6-8-21)20(26)27/h1-4,9-10,24-25H,5-8H2,(H,26,27) | | Definition date: | 2022-01-20 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-4-carboxylic acid |
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 | | I7N | | Name: | N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid | | Formula: | C24 H22 N2 O11 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)NC(CC(=O)O)C(=O)O | | InChi: | InChI=1S/C24H22N2O11S/c27-17(28)9-15(24(34)35)25-23(33)11-4-3-7-26(10-11)38(36,37)16-8-14-18(22(32)21(16)31)20(30)13-6-2-1-5-12(13)19(14)29/h1-2,5-6,8,11,15,31-32H,3-4,7,9-10H2,(H,25,33)(H,27,28)(H,34,35)/t11-,15+/m1/s1 | | Definition date: | 2022-01-21 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid |
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 | | I7V | | Name: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid | | Formula: | C20 H17 N O8 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCCC(C1)C(=O)O | | InChi: | InChI=1S/C20H17NO8S/c22-16-11-5-1-2-6-12(11)17(23)15-13(16)8-14(18(24)19(15)25)30(28,29)21-7-3-4-10(9-21)20(26)27/h1-2,5-6,8,10,24-25H,3-4,7,9H2,(H,26,27)/t10-/m1/s1 | | Definition date: | 2022-01-21 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid |
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 | | I8Q | | Name: | 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid | | Formula: | C14 H9 N O6 S | | SMILES: | O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(N)c1O | | InChi: | InChI=1S/C14H9NO6S/c15-11-10-8(5-9(14(11)18)22(19,20)21)12(16)6-3-1-2-4-7(6)13(10)17/h1-5,18H,15H2,(H,19,20,21) | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 4-amino-3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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 | | I8U | | Name: | 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid | | Formula: | C14 H8 O6 S | | SMILES: | O=S(=O)(O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O | | InChi: | InChI=1S/C14H8O6S/c15-11-5-9-10(6-12(11)21(18,19)20)14(17)8-4-2-1-3-7(8)13(9)16/h1-6,15H,(H,18,19,20) | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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 | | I8Y | | Name: | 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid | | Formula: | C14 H9 N O6 S | | SMILES: | O=S(=O)(O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1N | | InChi: | InChI=1S/C14H9NO6S/c15-11-9(22(19,20)21)5-8-10(14(11)18)13(17)7-4-2-1-3-6(7)12(8)16/h1-5,18H,15H2,(H,19,20,21) | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid |
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 | | I91 | | Name: | N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine | | Formula: | C16 H11 N O7 S | | SMILES: | O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O | | InChi: | InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20) | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine |
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 | | I99 | | Name: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid | | Formula: | C20 H17 N O7 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCCC(C1)C(=O)O | | InChi: | InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)/t11-/m1/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid |
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 | | I9C | | Name: | methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate | | Formula: | C17 H13 N O7 S | | SMILES: | O=C(OC)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O | | InChi: | InChI=1S/C17H13NO7S/c1-25-15(20)8-18-26(23,24)14-7-12-11(6-13(14)19)16(21)9-4-2-3-5-10(9)17(12)22/h2-7,18-19H,8H2,1H3 | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | methyl N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycinate |
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 | | I9F | | Name: | dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate | | Formula: | C26 H26 N2 O11 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)OC)C(=O)OC | | InChi: | InChI=1S/C26H26N2O11S/c1-38-22(31)14-26(35,25(34)39-2)13-21(30)27-7-9-28(10-8-27)40(36,37)20-12-18-17(11-19(20)29)23(32)15-5-3-4-6-16(15)24(18)33/h3-6,11-12,29,35H,7-10,13-14H2,1-2H3/t26-/m1/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | dimethyl (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioate |
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 | | I9K | | Name: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid | | Formula: | C24 H22 N2 O11 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2cc1O)N1CCN(CC1)C(=O)CC(O)(CC(=O)O)C(=O)O | | InChi: | InChI=1S/C24H22N2O11S/c27-17-9-15-16(22(32)14-4-2-1-3-13(14)21(15)31)10-18(17)38(36,37)26-7-5-25(6-8-26)19(28)11-24(35,23(33)34)12-20(29)30/h1-4,9-10,27,35H,5-8,11-12H2,(H,29,30)(H,33,34)/t24-/m1/s1 | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid |
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 | | I9N | | Name: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione | | Formula: | C18 H16 N2 O6 S | | SMILES: | O=S(=O)(c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O)N1CCNCC1 | | InChi: | InChI=1S/C18H16N2O6S/c21-15-10-3-1-2-4-11(10)16(22)14-12(15)9-13(17(23)18(14)24)27(25,26)20-7-5-19-6-8-20/h1-4,9,19,23-24H,5-8H2 | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione |
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 | | I9Q | | Name: | N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine | | Formula: | C17 H13 N O8 S | | SMILES: | O=C(O)CCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O | | InChi: | InChI=1S/C17H13NO8S/c19-12(20)5-6-18-27(25,26)11-7-10-13(17(24)16(11)23)15(22)9-4-2-1-3-8(9)14(10)21/h1-4,7,18,23-24H,5-6H2,(H,19,20) | | Definition date: | 2022-01-24 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine |
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 | | E6K | | Name: | 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid | | Formula: | C19 H17 N O8 S | | SMILES: | O=C(O)CCCCNS(=O)(=O)c1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O | | InChi: | InChI=1S/C19H17NO8S/c21-14(22)7-3-4-8-20-29(27,28)13-9-12-15(19(26)18(13)25)17(24)11-6-2-1-5-10(11)16(12)23/h1-2,5-6,9,20,25-26H,3-4,7-8H2,(H,21,22) | | Definition date: | 2021-12-02 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid |
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 | | E84 | | Name: | 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate | | Formula: | C19 H27 N O3 | | SMILES: | O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3 | | InChi: | InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2 | | Synonyms: | PRE-084 | | Definition date: | 2020-12-10 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 2-morpholin-4-ylethyl 1-phenylcyclohexane-1-carboxylate |
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 | | 8G7 | | Name: | (2R,4S)-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one | | Formula: | C19 H24 N2 O3 | | SMILES: | CN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3cccnc13 | | InChi: | InChI=1S/C19H24N2O3/c1-12(2)10-13-11-19(3,7-9-22)24-16-14-6-5-8-20-17(14)21(4)18(23)15(13)16/h5-6,8,10,13,22H,7,9,11H2,1-4H3/t13-,19+/m1/s1 | | Definition date: | 2021-12-10 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (2~{R},4~{S})-2-(2-hydroxyethyl)-2,6-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one |
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 | | 8GO | | Name: | (2R,4S)-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one | | Formula: | C21 H28 N2 O3 | | SMILES: | CCN1C(=O)C2=C(O[C](C)(CCO)C[CH]2C=C(C)C)c3ccc(C)nc13 | | InChi: | InChI=1S/C21H28N2O3/c1-6-23-19-16(8-7-14(4)22-19)18-17(20(23)25)15(11-13(2)3)12-21(5,26-18)9-10-24/h7-8,11,15,24H,6,9-10,12H2,1-5H3/t15-,21+/m1/s1 | | Definition date: | 2021-12-10 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (2~{R},4~{S})-6-ethyl-2-(2-hydroxyethyl)-2,8-dimethyl-4-(2-methylprop-1-enyl)-3,4-dihydropyrano[3,2-c][1,8]naphthyridin-5-one |
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 | | LF6 | | Name: | {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol | | Formula: | C9 H15 N3 O S | | SMILES: | CC1=NC(=NC2CCCC2CO)SN1 | | InChi: | InChI=1S/C9H15N3OS/c1-6-10-9(14-12-6)11-8-4-2-3-7(8)5-13/h7-8,13H,2-5H2,1H3,(H,10,11,12)/t7-,8+/m0/s1 | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | {(1R,2R)-2-[(Z)-(3-methyl-1,2,4-thiadiazol-5(2H)-ylidene)amino]cyclopentyl}methanol |
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 | | LFO | | Name: | N,1-dimethyl-1H-indole-3-carboxamide | | Formula: | C11 H12 N2 O | | SMILES: | CNC(=O)c1cn(C)c2ccccc21 | | InChi: | InChI=1S/C11H12N2O/c1-12-11(14)9-7-13(2)10-6-4-3-5-8(9)10/h3-7H,1-2H3,(H,12,14) | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N,1-dimethyl-1H-indole-3-carboxamide |
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 | | LGR | | Name: | 2-[acetyl(methyl)amino]benzoic acid | | Formula: | C10 H11 N O3 | | SMILES: | CN(C(C)=O)c1ccccc1C(=O)O | | InChi: | InChI=1S/C10H11NO3/c1-7(12)11(2)9-6-4-3-5-8(9)10(13)14/h3-6H,1-2H3,(H,13,14) | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 2-[acetyl(methyl)amino]benzoic acid |
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 | | LJ6 | | Name: | (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N,2-trimethylpropanamide | | Formula: | C11 H18 N2 O2 | | SMILES: | CC(Cc1c(C)onc1C)C(=O)N(C)C | | InChi: | InChI=1S/C11H18N2O2/c1-7(11(14)13(4)5)6-10-8(2)12-15-9(10)3/h7H,6H2,1-5H3/t7-/m1/s1 | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-N,N,2-trimethylpropanamide |
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 | | LJK | | Name: | 3-methyl-N-(2-methylbutan-2-yl)-1H-pyrazole-5-carboxamide | | Formula: | C10 H17 N3 O | | SMILES: | O=C(NC(C)(C)CC)c1cc(C)n[NH]1 | | InChi: | InChI=1S/C10H17N3O/c1-5-10(3,4)11-9(14)8-6-7(2)12-13-8/h6H,5H2,1-4H3,(H,11,14)(H,12,13) | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 3-methyl-N-(2-methylbutan-2-yl)-1H-pyrazole-5-carboxamide |
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 | | LK6 | | Name: | N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide | | Formula: | C9 H15 N O3 S | | SMILES: | O=S1(=O)CCC(C)(NC(=O)C2CC2)C1 | | InChi: | InChI=1S/C9H15NO3S/c1-9(4-5-14(12,13)6-9)10-8(11)7-2-3-7/h7H,2-6H2,1H3,(H,10,11)/t9-/m1/s1 | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | N-[(3R)-3-methyl-1,1-dioxo-1lambda~6~-thiolan-3-yl]cyclopropanecarboxamide |
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 | | LKL | | Name: | 2-[(5-chloro-3-fluoropyridin-2-yl)(methyl)amino]ethan-1-ol | | Formula: | C8 H10 Cl F N2 O | | SMILES: | Fc1cc(Cl)cnc1N(C)CCO | | InChi: | InChI=1S/C8H10ClFN2O/c1-12(2-3-13)8-7(10)4-6(9)5-11-8/h4-5,13H,2-3H2,1H3 | | Definition date: | 2022-03-04 | | Last modified: | 2022-03-11 | | Release date: | 2022-03-16 | | Identifier: | 2-[(5-chloro-3-fluoropyridin-2-yl)(methyl)amino]ethan-1-ol |
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